(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene

C31H32Cl4N4O3 — CID 158917691

IUPAC(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene
SMILESCC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1)NC(=O)[C@H](N)c1ccccc1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C24H26Cl2N4O3.C7H6Cl2/c1-15(2)19(29-23(31)21(27)16-7-4-3-5-8-16)14-30(24(32)22(25)26)18-10-6-9-17(13-18)20-11-12-28-33-20;1-5-6(8)3-2-4-7(5)9/h3-13,15,19,21-22H,14,27H2,1-2H3,(H,29,31);2-4H,1H3/t19-,21-;/m1./s1
InChIKeyJHLBKMUIGXVCPO-GNGUGDOWSA-N
MW650.43 g/mol
LogP7.62
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene

(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene (PubChem CID 158917691) has the molecular formula C31H32Cl4N4O3 and a molecular weight of 650.43 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene
PubChem CID158917691
Molecular FormulaC31H32Cl4N4O3
Molecular Weight650.43 g/mol
Exact Mass648.12
IUPAC Name(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene
SMILESCC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1)NC(=O)[C@H](N)c1ccccc1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C24H26Cl2N4O3.C7H6Cl2/c1-15(2)19(29-23(31)21(27)16-7-4-3-5-8-16)14-30(24(32)22(25)26)18-10-6-9-17(13-18)20-11-12-28-33-20;1-5-6(8)3-2-4-7(5)9/h3-13,15,19,21-22H,14,27H2,1-2H3,(H,29,31);2-4H,1H3/t19-,21-;/m1./s1
InChIKeyJHLBKMUIGXVCPO-GNGUGDOWSA-N
XLogP7.62
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.43
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate;1,3-dichloro-2-methylbenzene
CID 159623751
[(1S)-2-[[(2S)-1-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]-3-methylbutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamic acid
CID 69055780
tert-butyl N-[(2S)-1-[2-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-dichloro-2-methylbenzene
CID 160507281
(2R)-2-amino-N-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethyl]-2-phenylacetamide
CID 69057071
2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene
CID 157121586
2-amino-N-(5-methylhexan-2-yl)-2-phenylacetamide
CID 43579340
(2S)-2-amino-N-pentan-2-yl-2-phenylacetamide
CID 104897097
2-amino-2-phenyl-N-propan-2-ylacetamide;hydrochloride
CID 22262716
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-2-phenylacetamide
CID 107218501
(2S)-2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-phenylacetamide
CID 104897119
(2S)-2-amino-N-[1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 104897669
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]pentanoic acid
CID 103869746

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene (CID 158917691) is (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene is CC(C)[C@@H](CN(C(=O)C(Cl)Cl)c1cccc(-c2ccno2)c1)NC(=O)[C@H](N)c1ccccc1.Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene?
The InChIKey is JHLBKMUIGXVCPO-GNGUGDOWSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3.C7H6Cl2/c1-15(2)19(29-23(31)21(27)16-7-4-3-5-8-16)14-30(24(32)22(25)26)18-10-6-9-17(13-18)20-11-12-28-33-20;1-5-6(8)3-2-4-7(5)9/h3-13,15,19,21-22H,14,27H2,1-2H3,(H,29,31);2-4H,1H3/t19-,21-;/m1./s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene?
(2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene has a molecular weight of 650.43 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[N-(2,2-dichloroacetyl)-3-(1,2-oxazol-5-yl)anilino]-3-methylbutan-2-yl]-2-phenylacetamide;1,3-dichloro-2-methylbenzene is sourced from PubChem (CID 158917691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).